4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 461849
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C1(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCN1C)C(=O)O
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCN(C(C1)C(=O)O)C)OC
• InChI: InChI=1S/C16H22N2O5/c1-17-6-7-18(10-13(17)16(20)21)15(19)9-11-8-12(22-2)4-5-14(11)23-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,20,21)
• InChIKey: GEOAKFVBNONMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8895139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2417166
• LogD (pH = 7.4): -2.4101102
• Log P: -2.2391994
• 摩尔折射率: 83.7876 cm^3
• 极化性: 32.668415 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.41
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5